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191_6_131447 Dupes Run TOTOPOL

Structure Data

Name

191_6_131447

Type Code

n/a

Spacegroup

191

P 6/m m m

Energy (eV/TO₂)

0.38

FD (T/1000 Å³)

6.260

UC volume (Å³)

17251.571

avg. TD₁₀

363

Lattice Parameters

55.734

6.413

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 16 24 34 44 56 74 90 100 109 120 132 144 159
VS T1	4.6.4.6.4.9
CS T2	1 4 8 12 17 24 34 42 49 62 78 94 117 144 164 183
VS T2	4.4.4.9.4.12
CS T3	1 4 9 15 24 33 44 58 69 85 103 114 122 132 146 164
VS T3	4.6.4.9.4.9
CS T4	1 4 8 12 16 22 31 42 52 63 79 99 119 142 173 205
VS T4	4.4.4.6.4.12
CS T5	1 4 7 12 21 28 37 49 59 71 87 105 122 136 152 169
VS T5	3.4.4.9.4.9
CS T6	1 4 7 11 19 27 33 43 54 64 74 91 117 137 152 169
VS T6	3.4.4.9.4.12

Topological Spheres data

D_i	D_f	D_sf
n/a	n/a	n/a

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.006

data_191_6_131447_bgbmin.cif
# energy = 0.378249
#FD = 6.26 T-atoms/1000 Angstroms^3

_cell_length_a           55.7342
_cell_length_b           55.7342
_cell_length_c           6.4129
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 6/m m m'
_symmetry_Int_Tables_number 191

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.55485 0.16371 0.22565
O O_11_1 0.56348 0.17311 0.00000
O O_11_2 0.58126 0.16252 0.31083
O O_12_1 0.55192 0.19015 0.29397
O O_14_1 0.52741 0.13261 0.20482
Si Si2 0.58241 0.21938 0.27415
O O_22_1 0.59098 0.22771 0.50000
O O_22_2 0.60790 0.21579 0.19204
O O_23_1 0.58320 0.24742 0.19562
Si Si3 0.61065 0.27763 0.25811
O O_33_1 0.61166 0.28049 0.50000
O O_33_2 0.63997 0.27995 0.19513
O O_33_3 0.60793 0.30396 0.19004
Si Si4 0.52841 0.11551 0.00000
O O_44_1 0.55771 0.11542 0.00000
O O_45_1 0.50316 0.08376 0.00000
Si Si5 0.49657 0.05176 0.00000
O O_55_1 0.52635 0.05270 0.00000
O O_56_1 0.48296 0.04069 0.24947
Si Si6 0.48976 0.03344 0.50000
O O_66_1 0.47553 0.00000 0.50000
O O_66_2 0.52285 0.04570 0.50000

_iza_sc_Energy_eV_TO2 = 0.378249

_iza_sc_FrameworkDensity = 6.260295

_iza_sc_TD10 = 362.222

loop_
_iza_sc_CoordinationSequence
1 4 7 11 19 27 33 43 54 64 74 91 117 137 152 169 
1 4 8 12 17 24 34 42 49 62 78 94 117 144 164 183 
1 4 8 12 16 22 31 42 52 63 79 99 119 142 173 205 
1 4 7 12 21 28 37 49 59 71 87 105 122 136 152 169 
1 4 9 15 24 33 44 58 69 85 103 114 122 132 146 164 
1 4 9 16 24 34 44 56 74 90 100 109 120 132 144 159

loop_
_iza_sc_VertexSymbols
3.4.4.9.4.12
4.4.4.9.4.12
4.4.4.6.4.12
3.4.4.9.4.9
4.6.4.9.4.9
4.6.4.6.4.9

#MMJT_TO_anneal_parms 49 55.734240646 6.412895270 0.554847218 0.163712947 0.225647699 0.582414826 0.219379072 0.274149199 0.610646587 0.277634526 0.258109940 0.528407212 0.115513121 0.496570805 0.051760268 0.489764774 0.033443070 0.563484576 0.173112216 0.162516709 0.310833552 0.551921985 0.190153687 0.293966912 0.527410035 0.132611996 0.204824740 0.590976790 0.227706695 0.215794355 0.192039473 0.583203462 0.247417472 0.195617173 0.611656040 0.280487944 0.279949462 0.195125469 0.303964567 0.190035073 0.115424746 0.503155797 0.083759574 0.052699047 0.482956298 0.040686961 0.249465836 0.475528634 0.045704856 0.378248590
# Graph Descriptor
# 191
# 6
# 0 0 0 14 14 15 
# 16
# 0 33 0
# 0 46 0
# 0 0 1
# 0 0 3
# 1 34 1
# 1 46 1
# 1 0 2
# 2 34 2
# 2 46 2
# 2 47 2
# 3 21 3
# 3 0 4
# 4 21 4
# 4 0 5
# 5 12 5
# 5 22 5